[hal-01023845] Comparing chemical fingerprints for ecotoxicology

We present a comparison between 14 chemical ngerprints using 1D/2D features and PMCSFG, a data mining method that induces features based on maximum common subgraphs. We provide an experimental evaluation and discuss the usefulness of the dierent methods on ecotoxicology data. The features generated by data mining yield a similar performance for predicting toxicity, while they are more interpretable by chemists



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